2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid

C15H15NO4 — CID 806390

IUPAC2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
SMILESCc1cc(C=O)c(C)n1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyZUJFOJPVRRGGKE-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid

2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid (PubChem CID 806390) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
PubChem CID806390
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid
SMILESCc1cc(C=O)c(C)n1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyZUJFOJPVRRGGKE-UHFFFAOYSA-N
XLogP2.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid (CID 806390) is 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid is Cc1cc(C=O)c(C)n1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
The InChIKey is ZUJFOJPVRRGGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-7-12(8-17)11(2)16(10)13-3-5-14(6-4-13)20-9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid?
2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-formyl-2,5-dimethylpyrrol-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 806390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).